PUBCHEM ID |
4601
|
UNII |
AL805O9OG9
|
Preferred Term |
ORPHENADRINE
|
CAS |
83-98-7
|
INCHIKEY |
|
Download |
mol2, pdbqt
|
mol2 |
|
Smiles |
Cc1c([C@H](c2ccccc2)OCCN(C)C)cccc1
|
Total Surface Area |
230,12
|
Relative PSA |
0,058882
|
TPSA |
12,47
|
cLogS |
-2,655
|
MW |
269,387
|
cLogP |
3,2497
|
H-Acceptors |
2
|
H-Donors |
0
|
Ro5 violations |
0
|
Druglikeness |
4,6084
|
DrugScore |
0,855086498450232
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Blood-Brain Barrier |
BBB+
|
Human Intestinal Absorption |
HIA+
|
Caco-2 Permeability I |
Caco2+
|
Caco-2 Permeability II |
1,813
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Non-inhibitor
|
Renal Organic Cation Transporter |
Inhibitor
|
Subcellular localization |
Mitochondria
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Non-inhibitor
|
CYP450 2C9 Inhibitor |
Non-inhibitor
|
CYP450 2D6 Inhibitor |
Inhibitor
|
CYP450 2C19 Inhibitor |
Non-inhibitor
|
CYP450 3A4 Inhibitor |
Non-inhibitor
|
CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
AMES Toxicity |
Non AMES toxic
|
Carcinogens |
Non-carcinogens
|
Fish Toxicity I |
High FHMT
|
Fish Toxicity II |
1,1223
|
Tetrahymena Pyriformis Toxicity I |
High TPT
|
Tetrahymena Pyriformis Toxicity II |
0,4155
|
Tetrahymena Pyriformis Toxicity |
Low HBT
|
Biodegradation |
Not ready biodegradable
|
Acute Oral Toxicity |
II
|
Rat Acute Toxicity |
2,8405
|
Carcinogenicity (Three-class) |
Non-required
|